(4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 532068
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2Cc2ccncc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O3S/c23-17-3-1-2-16(10-17)12-22-9-8-21(11-15-4-6-20-7-5-15)18-13-26(24,25)14-19(18)22/h1-7,10,18-19,23H,8-9,11-14H2/t18-,19+/m1/s1
• InChIKey: LYKRXVXJVIVTBV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.41621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23894645
• LogD (pH = 7.4): 0.72903985
• Log P: 0.7448885
• 摩尔折射率: 100.0296 cm^3
• 极化性: 40.125458 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: 0.43
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4